4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

C23H22ClF3N2O3S — CID 11431992

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CN1CCCC1
InChIInChI=1S/C23H22ClF3N2O3S/c24-14-4-6-19(31)17(10-14)20-16-9-13(23(25,26)27)3-5-18(16)28-22(32)21(20)33-12-15(30)11-29-7-1-2-8-29/h3-6,9-10,15,30-31H,1-2,7-8,11-12H2,(H,28,32)
InChIKeyTWQGXDKLEAMHRD-UHFFFAOYSA-N
MW498.95 g/mol
LogP5.12
Rot. Bonds6

About 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11431992) has the molecular formula C23H22ClF3N2O3S and a molecular weight of 498.95 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID11431992
Molecular FormulaC23H22ClF3N2O3S
Molecular Weight498.95 g/mol
Exact Mass498.10
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CN1CCCC1
InChIInChI=1S/C23H22ClF3N2O3S/c24-14-4-6-19(31)17(10-14)20-16-9-13(23(25,26)27)3-5-18(16)28-22(32)21(20)33-12-15(30)11-29-7-1-2-8-29/h3-6,9-10,15,30-31H,1-2,7-8,11-12H2,(H,28,32)
InChIKeyTWQGXDKLEAMHRD-UHFFFAOYSA-N
XLogP5.12
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-223131
CID 9951995
2-[4-(5-Chloro-2-hydroxy-phenyl)-3-(2-hydroxy-ethyl)-2-oxo-6-trifluoromethyl-2H-quinolin-1-yl]-acetamide
CID 11669364
[4-(5-Chloro-2-hydroxy-phenyl)-3-(2-hydroxy-ethyl)-2-oxo-6-trifluoromethyl-2H-quinolin-1-yl]-acetonitrile
CID 44403300
3-Amino-4-(5-chloro-2-hydroxyphenyl)-6-(trifluoromethyl)quinolin-2(1H)-one
CID 9841550
4-(5-chloro-2-hydroxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]-6-(trifluoromethyl)-1H-quinolin-2-one
CID 9843658
4-(5-Chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-6-(trifluoromethyl)-2(1H)-quinolinone
CID 9885674
4-(5-chloro-2-hydroxyphenyl)-3-(3-hydroxypropyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 9930711
1-[2-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 10030189
4-(5-chloro-2-hydroxyphenyl)-3-[4-(4-methylpiperazin-1-yl)-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 10370039
4-(5-chloro-2-methoxyphenyl)-3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11156981
4-(5-chloro-2-hydroxyphenyl)-3-[4-[3-(dimethylamino)propyl-methylamino]-2-oxobutyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 11157177
N-[4-[[4-(5-chloro-2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]sulfanyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 11157728

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11431992) is 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CN1CCCC1.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is TWQGXDKLEAMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3S/c24-14-4-6-19(31)17(10-14)20-16-9-13(23(25,26)27)3-5-18(16)28-22(32)21(20)33-12-15(30)11-29-7-1-2-8-29/h3-6,9-10,15,30-31H,1-2,7-8,11-12H2,(H,28,32).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 498.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11431992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).